GENERAL INFO

Title: 000101773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1044.91491074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5121 1.4144 0.7594 2.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5318 -149.1738 -144.5782 -13.5811 12.6267 7.0829

JOB |

Energies

Energy Value Units
SCF Done: -1044.91480834 Eh
Zero-point correction 0.511424 Eh
Thermal correction to Energy 0.535379 Eh
Thermal correction to Enthalpy 0.536323 Eh
Thermal correction to Gibbs Free Energy 0.461028 Eh
Sum of electronic and zero-point Energies -1044.403384 Eh
Sum of electronic and thermal Energies -1044.379429 Eh
Sum of electronic and thermal Enthalpies -1044.378485 Eh
Sum of electronic and thermal Free Energies -1044.453780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5229 1.3119 -0.9095 2.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5303 -150.8160 -142.9805 14.9760 10.9551 -6.3953

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